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7232-21-5 molecular structure
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4-amino-5-chloro-N-[2-(diethylamino)ethyl]-2-methoxybenzamide hydrochloride

ChemBase ID: 103917
Molecular Formular: C14H23Cl2N3O2
Molecular Mass: 336.25732
Monoisotopic Mass: 335.11673235
SMILES and InChIs

SMILES:
Cl.CCN(CC)CCNC(=O)c1cc(Cl)c(N)cc1OC
Canonical SMILES:
CCN(CCNC(=O)c1cc(Cl)c(cc1OC)N)CC.Cl
InChI:
InChI=1S/C14H22ClN3O2.ClH/c1-4-18(5-2)7-6-17-14(19)10-8-11(15)12(16)9-13(10)20-3;/h8-9H,4-7,16H2,1-3H3,(H,17,19);1H
InChIKey:
RVFUNJWWXKCWNS-UHFFFAOYSA-N

Cite this record

CBID:103917 http://www.chembase.cn/molecule-103917.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-amino-5-chloro-N-[2-(diethylamino)ethyl]-2-methoxybenzamide hydrochloride
IUPAC Traditional name
metoclopramide hydrochloride
Synonyms
4-Amino-5-Chloro-N-(2-(Diethylamino)Ethyl)-N-Anisamide
METOCLOPRAMIDE
Metoclopramide hydrochloride
4-Amino-5-chloro-N-[2-(diethylamino)ethyl]-2-(methoxy)benzamide
4-Amino-5-chloro-N-[2-(diethylamino)ethyl]-o-anisamide
2-(Methoxy)-5-chloroprocainamide
Clopromate
DEL 1267
Draclamid
Emperal
Eucil
Gastrese
Gastrobid
Gastromax
Gastrosil
Gastrotem
Maxeran
Meclopran
Metamide
Reliveran
Metoclopramide Hydrochloride
4-Amino-5-chloro-N-(2-(diethylamino)ethyl)-2-methoxybenzamide hydrochloride
甲氧氯普胺 盐酸盐
CAS Number
7232-21-5
364-62-5
EC Number
206-662-9
230-634-5
MDL Number
MFCD00058011
PubChem SID
24277919
162090968
PubChem CID
23659

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.490737  H Acceptors
H Donor LogD (pH = 5.5) -1.8242222 
LogD (pH = 7.4) -0.2508232  Log P 1.3972701 
Molar Refractivity 83.5178 cm3 Polarizability 31.281101 Å3
Polar Surface Area 67.59 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Solubility
H2O: soluble expand Show data source
Methanol expand Show data source
Water expand Show data source
Apperance
white solid expand Show data source
White Solid expand Show data source
Melting Point
171-173°C expand Show data source
180-182°C expand Show data source
Storage Condition
Hygroscopic, Refrigerator, Under Inert Atmosphere expand Show data source
Room Temperature (15-30°C) expand Show data source
RTECS
BZ3300000 expand Show data source
BZ3325000 expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22 expand Show data source
R:22 expand Show data source
Safety Statements
26-36 expand Show data source
S:36/37/39 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Gene Information
human ... DRD2(1813), HTR3A(3359), HTR3B(9177), HTR3C(170572), HTR3D(200909), HTR3E(285242) expand Show data source
Purity
95+% expand Show data source
Certificate of Analysis
Download expand Show data source
Download expand Show data source
Empirical Formula (Hill Notation)
C14H22ClN3O2 · HCl expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich TRC TRC
MP Biomedicals - 02153559 external link
Hydrochloride 5-HT3 serotonin antagonist
Sigma Aldrich - M0763 external link
Biochem/physiol Actions
D2 antagonist; 5-HT3 antagonist; antipsychotic; anti-emetic.
Toronto Research Chemicals - M338685 external link
Dopamine D2 receptor antagonist. Antiemetic.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Fliri, A., et al.: J. Med. Chem., 52, 8038 (2009)
  • • Todorov, S., et al.: Food Technol. Biotechnol., 47, 178 (2009)
  • • Dudhane, N., et al.: J. Pharm. Sci. Res., 2, 48 (2009)
  • • Mahajan, H., et al.: Drug Delivery, 17, 19 (2009)
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PATENTS

PATENTS

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INTERNET

INTERNET

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